2,2-difluorospiro[2.5]octane-6-carboxylic acid;N-[(2,2-difluorospiro[2.5]octan-6-yl)methyl]ethanamine;N-ethyl-2,2-difluorospiro[2.5]octane-6-carboxamide

C31H48F6N2O3 — CID 165074529

IUPAC2,2-difluorospiro[2.5]octane-6-carboxylic acid;N-[(2,2-difluorospiro[2.5]octan-6-yl)methyl]ethanamine;N-ethyl-2,2-difluorospiro[2.5]octane-6-carboxamide
SMILESCCNC(=O)C1CCC2(CC1)CC2(F)F.CCNCC1CCC2(CC1)CC2(F)F.O=C(O)C1CCC2(CC1)CC2(F)F
InChIInChI=1S/C11H17F2NO.C11H19F2N.C9H12F2O2/c1-2-14-9(15)8-3-5-10(6-4-8)7-11(10,12)13;1-2-14-7-9-3-5-10(6-4-9)8-11(10,12)13;10-9(11)5-8(9)3-1-6(2-4-8)7(12)13/h8H,2-7H2,1H3,(H,14,15);9,14H,2-8H2,1H3;6H,1-5H2,(H,12,13)
InChIKeyUBWBAAAOLVJJSB-UHFFFAOYSA-N
MW610.72 g/mol
LogP7.44
Rot. Bonds6

About 2,2-difluorospiro[2.5]octane-6-carboxylic acid;N-[(2,2-difluorospiro[2.5]octan-6-yl)methyl]ethanamine;N-ethyl-2,2-difluorospiro[2.5]octane-6-carboxamide

2,2-difluorospiro[2.5]octane-6-carboxylic acid;N-[(2,2-difluorospiro[2.5]octan-6-yl)methyl]ethanamine;N-ethyl-2,2-difluorospiro[2.5]octane-6-carboxamide (PubChem CID 165074529) has the molecular formula C31H48F6N2O3 and a molecular weight of 610.72 g/mol. Its IUPAC name is 2,2-difluorospiro[2.5]octane-6-carboxylic acid;N-[(2,2-difluorospiro[2.5]octan-6-yl)methyl]ethanamine;N-ethyl-2,2-difluorospiro[2.5]octane-6-carboxamide.

Molecular Properties

Compound Name2,2-difluorospiro[2.5]octane-6-carboxylic acid;N-[(2,2-difluorospiro[2.5]octan-6-yl)methyl]ethanamine;N-ethyl-2,2-difluorospiro[2.5]octane-6-carboxamide
PubChem CID165074529
Molecular FormulaC31H48F6N2O3
Molecular Weight610.72 g/mol
Exact Mass610.36
IUPAC Name2,2-difluorospiro[2.5]octane-6-carboxylic acid;N-[(2,2-difluorospiro[2.5]octan-6-yl)methyl]ethanamine;N-ethyl-2,2-difluorospiro[2.5]octane-6-carboxamide
SMILESCCNC(=O)C1CCC2(CC1)CC2(F)F.CCNCC1CCC2(CC1)CC2(F)F.O=C(O)C1CCC2(CC1)CC2(F)F
InChIInChI=1S/C11H17F2NO.C11H19F2N.C9H12F2O2/c1-2-14-9(15)8-3-5-10(6-4-8)7-11(10,12)13;1-2-14-7-9-3-5-10(6-4-9)8-11(10,12)13;10-9(11)5-8(9)3-1-6(2-4-8)7(12)13/h8H,2-7H2,1H3,(H,14,15);9,14H,2-8H2,1H3;6H,1-5H2,(H,12,13)
InChIKeyUBWBAAAOLVJJSB-UHFFFAOYSA-N
XLogP7.44
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.72
LogP ≤ 57.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2,2-difluorospiro[2.5]octane-6-carboxylic acid;N-[(2,2-difluorospiro[2.5]octan-6-yl)methyl]ethanamine;N-ethyl-2,2-difluorospiro[2.5]octane-6-carboxamide with MolForge

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Related Compounds

N-ethyl-2,2-difluorospiro[2.5]octane-6-carboxamide
CID 156872223
2-(2,2-difluorospiro[2.5]octan-6-yl)acetic acid
CID 105455969
1-(2,2-difluorospiro[2.5]octan-6-yl)propan-1-one
CID 130457436
4-[(cyclopropanecarbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 79525311
4-[(1-ethylcyclopropyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 114101646
(3S)-5-(ethylcarbamoyl)cyclohexane-1,3-dicarboxylic acid
CID 70985200
ethane;N-ethyl-4-hydroxycyclohexane-1-carboxamide
CID 164564557
4-(cyclohexylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63782948
N-ethylspiro[3.3]heptane-2-carboxamide
CID 164555902
cyclohexanecarboxylic acid;N-ethylethanamine
CID 175970280
2-[(4,4-difluorocyclohexyl)methylamino]ethylcarbamic acid
CID 139389099
4-[(1-cyclopropylcyclopropyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 114096792

Frequently Asked Questions

What is the IUPAC name of 2,2-difluorospiro[2.5]octane-6-carboxylic acid;N-[(2,2-difluorospiro[2.5]octan-6-yl)methyl]ethanamine;N-ethyl-2,2-difluorospiro[2.5]octane-6-carboxamide?
The IUPAC name of 2,2-difluorospiro[2.5]octane-6-carboxylic acid;N-[(2,2-difluorospiro[2.5]octan-6-yl)methyl]ethanamine;N-ethyl-2,2-difluorospiro[2.5]octane-6-carboxamide (CID 165074529) is 2,2-difluorospiro[2.5]octane-6-carboxylic acid;N-[(2,2-difluorospiro[2.5]octan-6-yl)methyl]ethanamine;N-ethyl-2,2-difluorospiro[2.5]octane-6-carboxamide.
What is the SMILES notation for 2,2-difluorospiro[2.5]octane-6-carboxylic acid;N-[(2,2-difluorospiro[2.5]octan-6-yl)methyl]ethanamine;N-ethyl-2,2-difluorospiro[2.5]octane-6-carboxamide?
The canonical SMILES for 2,2-difluorospiro[2.5]octane-6-carboxylic acid;N-[(2,2-difluorospiro[2.5]octan-6-yl)methyl]ethanamine;N-ethyl-2,2-difluorospiro[2.5]octane-6-carboxamide is CCNC(=O)C1CCC2(CC1)CC2(F)F.CCNCC1CCC2(CC1)CC2(F)F.O=C(O)C1CCC2(CC1)CC2(F)F.
What is the InChIKey of 2,2-difluorospiro[2.5]octane-6-carboxylic acid;N-[(2,2-difluorospiro[2.5]octan-6-yl)methyl]ethanamine;N-ethyl-2,2-difluorospiro[2.5]octane-6-carboxamide?
The InChIKey is UBWBAAAOLVJJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO.C11H19F2N.C9H12F2O2/c1-2-14-9(15)8-3-5-10(6-4-8)7-11(10,12)13;1-2-14-7-9-3-5-10(6-4-9)8-11(10,12)13;10-9(11)5-8(9)3-1-6(2-4-8)7(12)13/h8H,2-7H2,1H3,(H,14,15);9,14H,2-8H2,1H3;6H,1-5H2,(H,12,13).
What are the key properties of 2,2-difluorospiro[2.5]octane-6-carboxylic acid;N-[(2,2-difluorospiro[2.5]octan-6-yl)methyl]ethanamine;N-ethyl-2,2-difluorospiro[2.5]octane-6-carboxamide?
2,2-difluorospiro[2.5]octane-6-carboxylic acid;N-[(2,2-difluorospiro[2.5]octan-6-yl)methyl]ethanamine;N-ethyl-2,2-difluorospiro[2.5]octane-6-carboxamide has a molecular weight of 610.72 g/mol, XLogP of 7.44, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluorospiro[2.5]octane-6-carboxylic acid;N-[(2,2-difluorospiro[2.5]octan-6-yl)methyl]ethanamine;N-ethyl-2,2-difluorospiro[2.5]octane-6-carboxamide is sourced from PubChem (CID 165074529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).