1-formamido-4-(trifluoromethyl)cyclohexane-1-carboxylic acid

C9H12F3NO3 — CID 64756305

IUPAC1-formamido-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
SMILESO=CNC1(C(=O)O)CCC(C(F)(F)F)CC1
InChIInChI=1S/C9H12F3NO3/c10-9(11,12)6-1-3-8(4-2-6,7(15)16)13-5-14/h5-6H,1-4H2,(H,13,14)(H,15,16)
InChIKeyBPUILKDCBJWGJZ-UHFFFAOYSA-N
MW239.19 g/mol
LogP1.31
Rot. Bonds3

About 1-formamido-4-(trifluoromethyl)cyclohexane-1-carboxylic acid

1-formamido-4-(trifluoromethyl)cyclohexane-1-carboxylic acid (PubChem CID 64756305) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is 1-formamido-4-(trifluoromethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-formamido-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
PubChem CID64756305
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Name1-formamido-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
SMILESO=CNC1(C(=O)O)CCC(C(F)(F)F)CC1
InChIInChI=1S/C9H12F3NO3/c10-9(11,12)6-1-3-8(4-2-6,7(15)16)13-5-14/h5-6H,1-4H2,(H,13,14)(H,15,16)
InChIKeyBPUILKDCBJWGJZ-UHFFFAOYSA-N
XLogP1.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-formamido-4-propylcyclohexane-1-carboxylic acid
CID 63687820
1-formamidocyclohexane-1-carboxylic acid
CID 61147418
1-formamido-3,4-dimethylcyclohexane-1-carboxylic acid
CID 64744877
1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 22561606
1-(2-azidoethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 66189996
1-(2,2,2-trifluoroethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 64755902
1-[acetyl(methyl)amino]-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 64753895
2-[1-amino-4-(trifluoromethyl)cyclohexyl]acetic acid
CID 64758784
3-formamido-1,1-dioxothiolane-3-carboxylic acid
CID 63689317
1-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 86703553
1-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 65419678
ethyl 1-(propylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 64755728

Frequently Asked Questions

What is the IUPAC name of 1-formamido-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-formamido-4-(trifluoromethyl)cyclohexane-1-carboxylic acid (CID 64756305) is 1-formamido-4-(trifluoromethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-formamido-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-formamido-4-(trifluoromethyl)cyclohexane-1-carboxylic acid is O=CNC1(C(=O)O)CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-formamido-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The InChIKey is BPUILKDCBJWGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3/c10-9(11,12)6-1-3-8(4-2-6,7(15)16)13-5-14/h5-6H,1-4H2,(H,13,14)(H,15,16).
What are the key properties of 1-formamido-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
1-formamido-4-(trifluoromethyl)cyclohexane-1-carboxylic acid has a molecular weight of 239.19 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-formamido-4-(trifluoromethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 64756305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).