N-[[4-chloro-2-(1,1-difluoroethyl)phenyl]methyl]propan-1-amine

C12H16ClF2N — CID 131965585

IUPACN-[[4-chloro-2-(1,1-difluoroethyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Cl)cc1C(C)(F)F
InChIInChI=1S/C12H16ClF2N/c1-3-6-16-8-9-4-5-10(13)7-11(9)12(2,14)15/h4-5,7,16H,3,6,8H2,1-2H3
InChIKeyKFBJNLOSTYSSFV-UHFFFAOYSA-N
MW247.72 g/mol
LogP3.95
Rot. Bonds5

About N-[[4-chloro-2-(1,1-difluoroethyl)phenyl]methyl]propan-1-amine

N-[[4-chloro-2-(1,1-difluoroethyl)phenyl]methyl]propan-1-amine (PubChem CID 131965585) has the molecular formula C12H16ClF2N and a molecular weight of 247.72 g/mol. Its IUPAC name is N-[[4-chloro-2-(1,1-difluoroethyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-chloro-2-(1,1-difluoroethyl)phenyl]methyl]propan-1-amine
PubChem CID131965585
Molecular FormulaC12H16ClF2N
Molecular Weight247.72 g/mol
Exact Mass247.09
IUPAC NameN-[[4-chloro-2-(1,1-difluoroethyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Cl)cc1C(C)(F)F
InChIInChI=1S/C12H16ClF2N/c1-3-6-16-8-9-4-5-10(13)7-11(9)12(2,14)15/h4-5,7,16H,3,6,8H2,1-2H3
InChIKeyKFBJNLOSTYSSFV-UHFFFAOYSA-N
XLogP3.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-(1,1-difluoroethyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-chloro-2-(1,1-difluoroethyl)phenyl]methyl]propan-1-amine (CID 131965585) is N-[[4-chloro-2-(1,1-difluoroethyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-chloro-2-(1,1-difluoroethyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-chloro-2-(1,1-difluoroethyl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(Cl)cc1C(C)(F)F.
What is the InChIKey of N-[[4-chloro-2-(1,1-difluoroethyl)phenyl]methyl]propan-1-amine?
The InChIKey is KFBJNLOSTYSSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF2N/c1-3-6-16-8-9-4-5-10(13)7-11(9)12(2,14)15/h4-5,7,16H,3,6,8H2,1-2H3.
What are the key properties of N-[[4-chloro-2-(1,1-difluoroethyl)phenyl]methyl]propan-1-amine?
N-[[4-chloro-2-(1,1-difluoroethyl)phenyl]methyl]propan-1-amine has a molecular weight of 247.72 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-(1,1-difluoroethyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 131965585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).