(4-chloro-3-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine

C17H23ClFNO — CID 107994506

IUPAC(4-chloro-3-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
SMILESNC(c1ccc(Cl)c(F)c1)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C17H23ClFNO/c18-14-5-4-12(10-15(14)19)16(20)13-6-9-21-17(11-13)7-2-1-3-8-17/h4-5,10,13,16H,1-3,6-9,11,20H2
InChIKeyQDEOQTXMVNWQKD-UHFFFAOYSA-N
MW311.83 g/mol
LogP4.61
Rot. Bonds2

About (4-chloro-3-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine

(4-chloro-3-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine (PubChem CID 107994506) has the molecular formula C17H23ClFNO and a molecular weight of 311.83 g/mol. Its IUPAC name is (4-chloro-3-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine.

Molecular Properties

Compound Name(4-chloro-3-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
PubChem CID107994506
Molecular FormulaC17H23ClFNO
Molecular Weight311.83 g/mol
Exact Mass311.15
IUPAC Name(4-chloro-3-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
SMILESNC(c1ccc(Cl)c(F)c1)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C17H23ClFNO/c18-14-5-4-12(10-15(14)19)16(20)13-6-9-21-17(11-13)7-2-1-3-8-17/h4-5,10,13,16H,1-3,6-9,11,20H2
InChIKeyQDEOQTXMVNWQKD-UHFFFAOYSA-N
XLogP4.61
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.83
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3,4-dichlorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 81492336
(3-chloro-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 105016187
(3-fluoro-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 79915576
(3-chloro-4-iodophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 103215917
(S)-(4-chloro-3-fluorophenyl)-(oxan-4-yl)methanamine
CID 131292483
(4-bromophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 79922225
(5-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 105016683
(2-chloro-3-fluorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 105016808
(4-chloro-3-fluorophenyl)-(oxan-3-yl)methanamine
CID 107996101
2,3-dihydro-1,4-benzodioxin-6-yl(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 105010101
(R)-(4-chloro-3-fluorophenyl)-cyclobutylmethanamine;hydrochloride
CID 171209453
(3,4-dichlorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanol
CID 79900057

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine?
The IUPAC name of (4-chloro-3-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine (CID 107994506) is (4-chloro-3-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine.
What is the SMILES notation for (4-chloro-3-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine?
The canonical SMILES for (4-chloro-3-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine is NC(c1ccc(Cl)c(F)c1)C1CCOC2(CCCCC2)C1.
What is the InChIKey of (4-chloro-3-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine?
The InChIKey is QDEOQTXMVNWQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFNO/c18-14-5-4-12(10-15(14)19)16(20)13-6-9-21-17(11-13)7-2-1-3-8-17/h4-5,10,13,16H,1-3,6-9,11,20H2.
What are the key properties of (4-chloro-3-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine?
(4-chloro-3-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine has a molecular weight of 311.83 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine is sourced from PubChem (CID 107994506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).