1-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-amine

C13H18Cl2FN — CID 106353720

IUPAC1-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-amine
SMILESCC(C)C(CCCl)NCc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H18Cl2FN/c1-9(2)13(5-6-14)17-8-10-3-4-11(15)12(16)7-10/h3-4,7,9,13,17H,5-6,8H2,1-2H3
InChIKeyHITPEZDYHAAPQW-UHFFFAOYSA-N
MW278.20 g/mol
LogP4.22
Rot. Bonds6

About 1-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-amine

1-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-amine (PubChem CID 106353720) has the molecular formula C13H18Cl2FN and a molecular weight of 278.20 g/mol. Its IUPAC name is 1-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-amine.

Molecular Properties

Compound Name1-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-amine
PubChem CID106353720
Molecular FormulaC13H18Cl2FN
Molecular Weight278.20 g/mol
Exact Mass277.08
IUPAC Name1-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-amine
SMILESCC(C)C(CCCl)NCc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H18Cl2FN/c1-9(2)13(5-6-14)17-8-10-3-4-11(15)12(16)7-10/h3-4,7,9,13,17H,5-6,8H2,1-2H3
InChIKeyHITPEZDYHAAPQW-UHFFFAOYSA-N
XLogP4.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.20
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-N-[(4-fluorophenyl)methyl]-4-methylpentan-3-amine
CID 106353768
4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2-methylbutan-1-amine
CID 107887465
4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]butan-2-amine
CID 107887543
1-chloro-4-methyl-N-[(4-propan-2-ylphenyl)methyl]pentan-3-amine
CID 106353872
1-chloro-N-[(3-chlorophenyl)methyl]-4-methylpentan-3-amine
CID 106353845
(2S)-2-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 120510473
N-[(4-chloro-3-fluorophenyl)methyl]-1-(3,4-dichlorophenyl)ethanamine
CID 63420735
N-[(4-chloro-3-fluorophenyl)methyl]hexan-3-amine
CID 62118933
(1S)-N-[(4-chloro-3-fluorophenyl)methyl]-1-phenylethanamine
CID 78950457
N-[(4-bromophenyl)methyl]-1-chloro-4-methylpentan-3-amine
CID 106353948
N-[(4-chloro-3-fluorophenyl)methyl]pent-4-en-2-amine
CID 115633062
(1S)-N-[(4-chloro-3-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81357069

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-amine?
The IUPAC name of 1-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-amine (CID 106353720) is 1-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-amine.
What is the SMILES notation for 1-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-amine?
The canonical SMILES for 1-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-amine is CC(C)C(CCCl)NCc1ccc(Cl)c(F)c1.
What is the InChIKey of 1-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-amine?
The InChIKey is HITPEZDYHAAPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2FN/c1-9(2)13(5-6-14)17-8-10-3-4-11(15)12(16)7-10/h3-4,7,9,13,17H,5-6,8H2,1-2H3.
What are the key properties of 1-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-amine?
1-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-amine has a molecular weight of 278.20 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-amine is sourced from PubChem (CID 106353720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).