3-chloro-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine

C7H13ClF3NO — CID 106242353

IUPAC3-chloro-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine
SMILESCOCC(Cl)CCNCC(F)(F)F
InChIInChI=1S/C7H13ClF3NO/c1-13-4-6(8)2-3-12-5-7(9,10)11/h6,12H,2-5H2,1H3
InChIKeyBFOSTPVGCSVQJE-UHFFFAOYSA-N
MW219.63 g/mol
LogP1.78
Rot. Bonds6

About 3-chloro-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine

3-chloro-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine (PubChem CID 106242353) has the molecular formula C7H13ClF3NO and a molecular weight of 219.63 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine
PubChem CID106242353
Molecular FormulaC7H13ClF3NO
Molecular Weight219.63 g/mol
Exact Mass219.06
IUPAC Name3-chloro-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine
SMILESCOCC(Cl)CCNCC(F)(F)F
InChIInChI=1S/C7H13ClF3NO/c1-13-4-6(8)2-3-12-5-7(9,10)11/h6,12H,2-5H2,1H3
InChIKeyBFOSTPVGCSVQJE-UHFFFAOYSA-N
XLogP1.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.63
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(2-fluoroethyl)-4-methoxybutan-1-amine
CID 106242772
3-chloro-4-methoxy-N-(3-methoxypropyl)butan-1-amine
CID 106242334
3-chloro-4-methoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]butan-1-amine
CID 106242330
N-(3-chloro-4-methoxybutyl)-N',N'-diethylethane-1,2-diamine
CID 106242456
N-(3-chloro-4-methoxybutyl)-2-methylbutanamide
CID 106244043
2-chloro-3-methoxy-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-1-amine
CID 65024338
3-chloro-4-methoxy-N-[(2-methylphenyl)methyl]butan-1-amine
CID 106242611
N-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methoxybutan-1-amine
CID 106242697
3-chloro-4-methoxy-N-(4-phenylbutyl)butan-1-amine
CID 106242639
3-chloro-4-methoxy-N-[(2-methoxyphenyl)methyl]butan-1-amine
CID 106242618
N-(3-chloro-4-methoxybutyl)-5-(trifluoromethyl)pyridin-2-amine
CID 106242955
3-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methoxybutan-1-amine
CID 114163014

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine?
The IUPAC name of 3-chloro-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine (CID 106242353) is 3-chloro-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine.
What is the SMILES notation for 3-chloro-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine?
The canonical SMILES for 3-chloro-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine is COCC(Cl)CCNCC(F)(F)F.
What is the InChIKey of 3-chloro-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine?
The InChIKey is BFOSTPVGCSVQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClF3NO/c1-13-4-6(8)2-3-12-5-7(9,10)11/h6,12H,2-5H2,1H3.
What are the key properties of 3-chloro-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine?
3-chloro-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine has a molecular weight of 219.63 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine is sourced from PubChem (CID 106242353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).