[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamic acid

C11H20F2N2O2 — CID 67194776

IUPAC[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamic acid
SMILESCNCC(CC1CCC(F)(F)CC1)NC(=O)O
InChIInChI=1S/C11H20F2N2O2/c1-14-7-9(15-10(16)17)6-8-2-4-11(12,13)5-3-8/h8-9,14-15H,2-7H2,1H3,(H,16,17)
InChIKeyXFFQRAXOCBIRSS-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.06
Rot. Bonds5

About [1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamic acid

[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamic acid (PubChem CID 67194776) has the molecular formula C11H20F2N2O2 and a molecular weight of 250.29 g/mol. Its IUPAC name is [1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamic acid
PubChem CID67194776
Molecular FormulaC11H20F2N2O2
Molecular Weight250.29 g/mol
Exact Mass250.15
IUPAC Name[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamic acid
SMILESCNCC(CC1CCC(F)(F)CC1)NC(=O)O
InChIInChI=1S/C11H20F2N2O2/c1-14-7-9(15-10(16)17)6-8-2-4-11(12,13)5-3-8/h8-9,14-15H,2-7H2,1H3,(H,16,17)
InChIKeyXFFQRAXOCBIRSS-UHFFFAOYSA-N
XLogP2.06
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[(2S)-1-(4,4-difluorocyclohexyl)-3-(dimethylamino)propan-2-yl]carbamate
CID 59382844
(S)-tert-butyl 1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-ylcarbamate
CID 59382860
tert-butyl (S)-1-(2,2,2-trifluoroethylamino)-3-cyclohexylpropan-2-ylcarbamate
CID 59383025
(4,4-Difluorocyclohexyl)methylcarbamic acid
CID 66648987
[1-(4,4-Difluorocyclohexyl)-2,2-dimethylpropyl]carbamic acid
CID 67126818
tert-butyl N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamate
CID 67189119
tert-butyl-[(2S)-1-cyclohexyl-3-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
CID 67190892
[(3S)-3-cyclohexyl-4,4-dimethyl-1-(2,2,2-trifluoroethylamino)pentan-2-yl]carbamic acid
CID 67190894
[2-Amino-3-(1-fluorocyclohexyl)propyl]-methylcarbamic acid
CID 67191458
[(2S)-1-cyclohexyl-3-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
CID 67192037
[(2S)-2-amino-3-cyclohexylpropyl]-(2,2,2-trifluoroethyl)carbamic acid
CID 68704316
[(2R)-2-amino-3-cyclohexylpropyl]-(2,2,2-trifluoroethyl)carbamic acid
CID 68704318

Frequently Asked Questions

What is the IUPAC name of [1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamic acid?
The IUPAC name of [1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamic acid (CID 67194776) is [1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamic acid.
What is the SMILES notation for [1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamic acid?
The canonical SMILES for [1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamic acid is CNCC(CC1CCC(F)(F)CC1)NC(=O)O.
What is the InChIKey of [1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamic acid?
The InChIKey is XFFQRAXOCBIRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2N2O2/c1-14-7-9(15-10(16)17)6-8-2-4-11(12,13)5-3-8/h8-9,14-15H,2-7H2,1H3,(H,16,17).
What are the key properties of [1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamic acid?
[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamic acid has a molecular weight of 250.29 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamic acid is sourced from PubChem (CID 67194776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).