1-amino-4-(difluoromethyl)cyclohexane-1-carboxylic acid

C8H13F2NO2 — CID 122155635

IUPAC1-amino-4-(difluoromethyl)cyclohexane-1-carboxylic acid
SMILESNC1(C(=O)O)CCC(C(F)F)CC1
InChIInChI=1S/C8H13F2NO2/c9-6(10)5-1-3-8(11,4-2-5)7(12)13/h5-6H,1-4,11H2,(H,12,13)
InChIKeyRFFBTRJCJIMMRO-UHFFFAOYSA-N
MW193.19 g/mol
LogP1.22
Rot. Bonds2

About 1-amino-4-(difluoromethyl)cyclohexane-1-carboxylic acid

1-amino-4-(difluoromethyl)cyclohexane-1-carboxylic acid (PubChem CID 122155635) has the molecular formula C8H13F2NO2 and a molecular weight of 193.19 g/mol. Its IUPAC name is 1-amino-4-(difluoromethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-4-(difluoromethyl)cyclohexane-1-carboxylic acid
PubChem CID122155635
Molecular FormulaC8H13F2NO2
Molecular Weight193.19 g/mol
Exact Mass193.09
IUPAC Name1-amino-4-(difluoromethyl)cyclohexane-1-carboxylic acid
SMILESNC1(C(=O)O)CCC(C(F)F)CC1
InChIInChI=1S/C8H13F2NO2/c9-6(10)5-1-3-8(11,4-2-5)7(12)13/h5-6H,1-4,11H2,(H,12,13)
InChIKeyRFFBTRJCJIMMRO-UHFFFAOYSA-N
XLogP1.22
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.19
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(difluoromethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-amino-4-(difluoromethyl)cyclohexane-1-carboxylic acid (CID 122155635) is 1-amino-4-(difluoromethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-amino-4-(difluoromethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-amino-4-(difluoromethyl)cyclohexane-1-carboxylic acid is NC1(C(=O)O)CCC(C(F)F)CC1.
What is the InChIKey of 1-amino-4-(difluoromethyl)cyclohexane-1-carboxylic acid?
The InChIKey is RFFBTRJCJIMMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO2/c9-6(10)5-1-3-8(11,4-2-5)7(12)13/h5-6H,1-4,11H2,(H,12,13).
What are the key properties of 1-amino-4-(difluoromethyl)cyclohexane-1-carboxylic acid?
1-amino-4-(difluoromethyl)cyclohexane-1-carboxylic acid has a molecular weight of 193.19 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(difluoromethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122155635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).