N-(3-chloropropyl)-N-propan-2-yl-2-(trifluoromethyl)cyclohexane-1-carboxamide

C14H23ClF3NO — CID 104622712

IUPACN-(3-chloropropyl)-N-propan-2-yl-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(C)N(CCCCl)C(=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C14H23ClF3NO/c1-10(2)19(9-5-8-15)13(20)11-6-3-4-7-12(11)14(16,17)18/h10-12H,3-9H2,1-2H3
InChIKeyOOUVPCJBBDHFDZ-UHFFFAOYSA-N
MW313.79 g/mol
LogP4.22
Rot. Bonds5

About N-(3-chloropropyl)-N-propan-2-yl-2-(trifluoromethyl)cyclohexane-1-carboxamide

N-(3-chloropropyl)-N-propan-2-yl-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 104622712) has the molecular formula C14H23ClF3NO and a molecular weight of 313.79 g/mol. Its IUPAC name is N-(3-chloropropyl)-N-propan-2-yl-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloropropyl)-N-propan-2-yl-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID104622712
Molecular FormulaC14H23ClF3NO
Molecular Weight313.79 g/mol
Exact Mass313.14
IUPAC NameN-(3-chloropropyl)-N-propan-2-yl-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(C)N(CCCCl)C(=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C14H23ClF3NO/c1-10(2)19(9-5-8-15)13(20)11-6-3-4-7-12(11)14(16,17)18/h10-12H,3-9H2,1-2H3
InChIKeyOOUVPCJBBDHFDZ-UHFFFAOYSA-N
XLogP4.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-N-propan-2-yl-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(3-chloropropyl)-N-propan-2-yl-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 104622712) is N-(3-chloropropyl)-N-propan-2-yl-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(3-chloropropyl)-N-propan-2-yl-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(3-chloropropyl)-N-propan-2-yl-2-(trifluoromethyl)cyclohexane-1-carboxamide is CC(C)N(CCCCl)C(=O)C1CCCCC1C(F)(F)F.
What is the InChIKey of N-(3-chloropropyl)-N-propan-2-yl-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is OOUVPCJBBDHFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClF3NO/c1-10(2)19(9-5-8-15)13(20)11-6-3-4-7-12(11)14(16,17)18/h10-12H,3-9H2,1-2H3.
What are the key properties of N-(3-chloropropyl)-N-propan-2-yl-2-(trifluoromethyl)cyclohexane-1-carboxamide?
N-(3-chloropropyl)-N-propan-2-yl-2-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 313.79 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-N-propan-2-yl-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 104622712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).