3-(3-chloro-4-fluorophenyl)-2,2-dimethyl-N-propylpropan-1-amine

C14H21ClFN — CID 103041034

IUPAC3-(3-chloro-4-fluorophenyl)-2,2-dimethyl-N-propylpropan-1-amine
SMILESCCCNCC(C)(C)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H21ClFN/c1-4-7-17-10-14(2,3)9-11-5-6-13(16)12(15)8-11/h5-6,8,17H,4,7,9-10H2,1-3H3
InChIKeyHUVMBPHAVSDFFW-UHFFFAOYSA-N
MW257.78 g/mol
LogP4.05
Rot. Bonds6

About 3-(3-chloro-4-fluorophenyl)-2,2-dimethyl-N-propylpropan-1-amine

3-(3-chloro-4-fluorophenyl)-2,2-dimethyl-N-propylpropan-1-amine (PubChem CID 103041034) has the molecular formula C14H21ClFN and a molecular weight of 257.78 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-2,2-dimethyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-2,2-dimethyl-N-propylpropan-1-amine
PubChem CID103041034
Molecular FormulaC14H21ClFN
Molecular Weight257.78 g/mol
Exact Mass257.13
IUPAC Name3-(3-chloro-4-fluorophenyl)-2,2-dimethyl-N-propylpropan-1-amine
SMILESCCCNCC(C)(C)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H21ClFN/c1-4-7-17-10-14(2,3)9-11-5-6-13(16)12(15)8-11/h5-6,8,17H,4,7,9-10H2,1-3H3
InChIKeyHUVMBPHAVSDFFW-UHFFFAOYSA-N
XLogP4.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.78
LogP ≤ 54.05
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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Related Compounds

N-tert-butyl-4-(3-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-amine
CID 103042326
4-(3-chloro-4-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 103042327
2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine
CID 103041084
4-(3,4-difluorophenyl)-2,2-dimethyl-N-propylbutan-1-amine
CID 65308797
1-(3-chloro-4-fluorophenyl)-N,2-dimethylpropan-2-amine
CID 82649708
N-tert-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-2-methylpentan-1-amine
CID 103041062
1-(3-chloro-4-fluorophenyl)-2,3-dimethylbutan-2-ol
CID 103038887
1-(3-chloro-4-fluorophenyl)-N-[2-(propylamino)ethyl]methanesulfonamide
CID 120875993
2-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanenitrile
CID 103041867
4-(3-bromo-4-fluorophenyl)-3,3-dimethyl-N-propylbutan-1-amine
CID 81022999
1-(3-chloro-4-fluorophenyl)-3-ethoxy-2-methylpropan-2-amine
CID 103039293
2-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-N-propan-2-ylpentan-1-amine
CID 103041060

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-2,2-dimethyl-N-propylpropan-1-amine?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-2,2-dimethyl-N-propylpropan-1-amine (CID 103041034) is 3-(3-chloro-4-fluorophenyl)-2,2-dimethyl-N-propylpropan-1-amine.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-2,2-dimethyl-N-propylpropan-1-amine?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-2,2-dimethyl-N-propylpropan-1-amine is CCCNCC(C)(C)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-2,2-dimethyl-N-propylpropan-1-amine?
The InChIKey is HUVMBPHAVSDFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN/c1-4-7-17-10-14(2,3)9-11-5-6-13(16)12(15)8-11/h5-6,8,17H,4,7,9-10H2,1-3H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-2,2-dimethyl-N-propylpropan-1-amine?
3-(3-chloro-4-fluorophenyl)-2,2-dimethyl-N-propylpropan-1-amine has a molecular weight of 257.78 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-2,2-dimethyl-N-propylpropan-1-amine is sourced from PubChem (CID 103041034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).