1-chloro-4-methyl-N-(3,3,3-trifluoropropyl)pentan-2-amine

C9H17ClF3N — CID 65025891

IUPAC1-chloro-4-methyl-N-(3,3,3-trifluoropropyl)pentan-2-amine
SMILESCC(C)CC(CCl)NCCC(F)(F)F
InChIInChI=1S/C9H17ClF3N/c1-7(2)5-8(6-10)14-4-3-9(11,12)13/h7-8,14H,3-6H2,1-2H3
InChIKeyMMGLJVVRCFPMQJ-UHFFFAOYSA-N
MW231.69 g/mol
LogP3.18
Rot. Bonds6

About 1-chloro-4-methyl-N-(3,3,3-trifluoropropyl)pentan-2-amine

1-chloro-4-methyl-N-(3,3,3-trifluoropropyl)pentan-2-amine (PubChem CID 65025891) has the molecular formula C9H17ClF3N and a molecular weight of 231.69 g/mol. Its IUPAC name is 1-chloro-4-methyl-N-(3,3,3-trifluoropropyl)pentan-2-amine.

Molecular Properties

Compound Name1-chloro-4-methyl-N-(3,3,3-trifluoropropyl)pentan-2-amine
PubChem CID65025891
Molecular FormulaC9H17ClF3N
Molecular Weight231.69 g/mol
Exact Mass231.10
IUPAC Name1-chloro-4-methyl-N-(3,3,3-trifluoropropyl)pentan-2-amine
SMILESCC(C)CC(CCl)NCCC(F)(F)F
InChIInChI=1S/C9H17ClF3N/c1-7(2)5-8(6-10)14-4-3-9(11,12)13/h7-8,14H,3-6H2,1-2H3
InChIKeyMMGLJVVRCFPMQJ-UHFFFAOYSA-N
XLogP3.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.69
LogP ≤ 53.18
H-Bond Donors ≤ 51
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 1-chloro-4-methyl-N-(3,3,3-trifluoropropyl)pentan-2-amine?
The IUPAC name of 1-chloro-4-methyl-N-(3,3,3-trifluoropropyl)pentan-2-amine (CID 65025891) is 1-chloro-4-methyl-N-(3,3,3-trifluoropropyl)pentan-2-amine.
What is the SMILES notation for 1-chloro-4-methyl-N-(3,3,3-trifluoropropyl)pentan-2-amine?
The canonical SMILES for 1-chloro-4-methyl-N-(3,3,3-trifluoropropyl)pentan-2-amine is CC(C)CC(CCl)NCCC(F)(F)F.
What is the InChIKey of 1-chloro-4-methyl-N-(3,3,3-trifluoropropyl)pentan-2-amine?
The InChIKey is MMGLJVVRCFPMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClF3N/c1-7(2)5-8(6-10)14-4-3-9(11,12)13/h7-8,14H,3-6H2,1-2H3.
What are the key properties of 1-chloro-4-methyl-N-(3,3,3-trifluoropropyl)pentan-2-amine?
1-chloro-4-methyl-N-(3,3,3-trifluoropropyl)pentan-2-amine has a molecular weight of 231.69 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methyl-N-(3,3,3-trifluoropropyl)pentan-2-amine is sourced from PubChem (CID 65025891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).