2-(3-chloro-4-propan-2-ylphenyl)-2-fluoro-N-methylpropan-1-amine

C13H19ClFN — CID 105424771

IUPAC2-(3-chloro-4-propan-2-ylphenyl)-2-fluoro-N-methylpropan-1-amine
SMILESCNCC(C)(F)c1ccc(C(C)C)c(Cl)c1
InChIInChI=1S/C13H19ClFN/c1-9(2)11-6-5-10(7-12(11)14)13(3,15)8-16-4/h5-7,9,16H,8H2,1-4H3
InChIKeyITBNLSNKWISERP-UHFFFAOYSA-N
MW243.75 g/mol
LogP3.87
Rot. Bonds4

About 2-(3-chloro-4-propan-2-ylphenyl)-2-fluoro-N-methylpropan-1-amine

2-(3-chloro-4-propan-2-ylphenyl)-2-fluoro-N-methylpropan-1-amine (PubChem CID 105424771) has the molecular formula C13H19ClFN and a molecular weight of 243.75 g/mol. Its IUPAC name is 2-(3-chloro-4-propan-2-ylphenyl)-2-fluoro-N-methylpropan-1-amine.

Molecular Properties

Compound Name2-(3-chloro-4-propan-2-ylphenyl)-2-fluoro-N-methylpropan-1-amine
PubChem CID105424771
Molecular FormulaC13H19ClFN
Molecular Weight243.75 g/mol
Exact Mass243.12
IUPAC Name2-(3-chloro-4-propan-2-ylphenyl)-2-fluoro-N-methylpropan-1-amine
SMILESCNCC(C)(F)c1ccc(C(C)C)c(Cl)c1
InChIInChI=1S/C13H19ClFN/c1-9(2)11-6-5-10(7-12(11)14)13(3,15)8-16-4/h5-7,9,16H,8H2,1-4H3
InChIKeyITBNLSNKWISERP-UHFFFAOYSA-N
XLogP3.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.75
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3-chloro-4-propan-2-ylphenyl)-2-fluoropropan-1-amine
CID 105424769
2-(3-chloro-4-propylphenyl)-2-fluoro-N-methylpropan-1-amine
CID 105424649
2-fluoro-N-methyl-2-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 105495770
2-(3,4-dimethoxyphenyl)-2-fluoro-N-methylpropan-1-amine
CID 105424304
2-(3-chloro-4-methylsulfanylphenyl)-N,2-dimethylpropan-1-amine
CID 105424576
2-(4-tert-butyl-3-chlorophenyl)-2,2-difluoro-N-methylethanamine
CID 105424776
(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanamine
CID 129407606
2-(3-chloro-4-methylphenyl)-N,2-dimethylpropan-1-amine
CID 83703366
3-[2-chloro-4-(1,1-difluoroethyl)phenyl]butan-1-amine
CID 117372520
2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;1-fluoro-2-methyl-4-propan-2-ylbenzene
CID 144880341
(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-amine
CID 131398448
N-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]formamide
CID 154659574

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-propan-2-ylphenyl)-2-fluoro-N-methylpropan-1-amine?
The IUPAC name of 2-(3-chloro-4-propan-2-ylphenyl)-2-fluoro-N-methylpropan-1-amine (CID 105424771) is 2-(3-chloro-4-propan-2-ylphenyl)-2-fluoro-N-methylpropan-1-amine.
What is the SMILES notation for 2-(3-chloro-4-propan-2-ylphenyl)-2-fluoro-N-methylpropan-1-amine?
The canonical SMILES for 2-(3-chloro-4-propan-2-ylphenyl)-2-fluoro-N-methylpropan-1-amine is CNCC(C)(F)c1ccc(C(C)C)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-propan-2-ylphenyl)-2-fluoro-N-methylpropan-1-amine?
The InChIKey is ITBNLSNKWISERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN/c1-9(2)11-6-5-10(7-12(11)14)13(3,15)8-16-4/h5-7,9,16H,8H2,1-4H3.
What are the key properties of 2-(3-chloro-4-propan-2-ylphenyl)-2-fluoro-N-methylpropan-1-amine?
2-(3-chloro-4-propan-2-ylphenyl)-2-fluoro-N-methylpropan-1-amine has a molecular weight of 243.75 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-propan-2-ylphenyl)-2-fluoro-N-methylpropan-1-amine is sourced from PubChem (CID 105424771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).