2-[(2-chloro-3-fluorophenyl)methyl]-2,3-dimethyl-N-propan-2-ylbutan-1-amine

C16H25ClFN — CID 112654272

IUPAC2-[(2-chloro-3-fluorophenyl)methyl]-2,3-dimethyl-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCC(C)(Cc1cccc(F)c1Cl)C(C)C
InChIInChI=1S/C16H25ClFN/c1-11(2)16(5,10-19-12(3)4)9-13-7-6-8-14(18)15(13)17/h6-8,11-12,19H,9-10H2,1-5H3
InChIKeyIZNFVDPOMWLNKI-UHFFFAOYSA-N
MW285.83 g/mol
LogP4.68
Rot. Bonds6

About 2-[(2-chloro-3-fluorophenyl)methyl]-2,3-dimethyl-N-propan-2-ylbutan-1-amine

2-[(2-chloro-3-fluorophenyl)methyl]-2,3-dimethyl-N-propan-2-ylbutan-1-amine (PubChem CID 112654272) has the molecular formula C16H25ClFN and a molecular weight of 285.83 g/mol. Its IUPAC name is 2-[(2-chloro-3-fluorophenyl)methyl]-2,3-dimethyl-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name2-[(2-chloro-3-fluorophenyl)methyl]-2,3-dimethyl-N-propan-2-ylbutan-1-amine
PubChem CID112654272
Molecular FormulaC16H25ClFN
Molecular Weight285.83 g/mol
Exact Mass285.17
IUPAC Name2-[(2-chloro-3-fluorophenyl)methyl]-2,3-dimethyl-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCC(C)(Cc1cccc(F)c1Cl)C(C)C
InChIInChI=1S/C16H25ClFN/c1-11(2)16(5,10-19-12(3)4)9-13-7-6-8-14(18)15(13)17/h6-8,11-12,19H,9-10H2,1-5H3
InChIKeyIZNFVDPOMWLNKI-UHFFFAOYSA-N
XLogP4.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.83
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine
CID 112653213
1-(2-chloro-3-fluorophenyl)-2-methyl-3-(2-methylpropylamino)propan-2-ol
CID 112654826
2-[(2,3-difluorophenyl)methyl]-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 83151325
4-(2-chloro-3-fluorophenyl)-3-methyl-N-propan-2-ylbutan-1-amine
CID 112655054
N-[2-[(3-chloro-2-fluorophenyl)methyl]-2,3-dimethylbutyl]cyclopropanamine
CID 102859251
4-[(2-chloro-3-fluorophenyl)methyl]-2,6-dimethylheptan-4-ol
CID 114865539
1-(2-chloro-3-fluorophenyl)-2-(4-chlorophenyl)propan-2-ol
CID 112652946
1-(2-chloro-3-fluorophenyl)-2-phenylpropan-2-ol
CID 112652939
1-chloro-N-[(2-chloro-3-fluorophenyl)methyl]propan-2-amine
CID 112654379
N-tert-butyl-2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine
CID 102641353
2-[(2-chloro-3-fluorophenyl)methyl]-N-propan-2-ylpentan-1-amine
CID 112654146
4-(3-chloro-2-fluorophenyl)-3,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 102864418

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3-fluorophenyl)methyl]-2,3-dimethyl-N-propan-2-ylbutan-1-amine?
The IUPAC name of 2-[(2-chloro-3-fluorophenyl)methyl]-2,3-dimethyl-N-propan-2-ylbutan-1-amine (CID 112654272) is 2-[(2-chloro-3-fluorophenyl)methyl]-2,3-dimethyl-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 2-[(2-chloro-3-fluorophenyl)methyl]-2,3-dimethyl-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 2-[(2-chloro-3-fluorophenyl)methyl]-2,3-dimethyl-N-propan-2-ylbutan-1-amine is CC(C)NCC(C)(Cc1cccc(F)c1Cl)C(C)C.
What is the InChIKey of 2-[(2-chloro-3-fluorophenyl)methyl]-2,3-dimethyl-N-propan-2-ylbutan-1-amine?
The InChIKey is IZNFVDPOMWLNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClFN/c1-11(2)16(5,10-19-12(3)4)9-13-7-6-8-14(18)15(13)17/h6-8,11-12,19H,9-10H2,1-5H3.
What are the key properties of 2-[(2-chloro-3-fluorophenyl)methyl]-2,3-dimethyl-N-propan-2-ylbutan-1-amine?
2-[(2-chloro-3-fluorophenyl)methyl]-2,3-dimethyl-N-propan-2-ylbutan-1-amine has a molecular weight of 285.83 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3-fluorophenyl)methyl]-2,3-dimethyl-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 112654272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).