1-(3-chloro-2-fluorophenyl)-2-methyl-N-propylbutan-1-amine

C14H21ClFN — CID 79444566

IUPAC1-(3-chloro-2-fluorophenyl)-2-methyl-N-propylbutan-1-amine
SMILESCCCNC(c1cccc(Cl)c1F)C(C)CC
InChIInChI=1S/C14H21ClFN/c1-4-9-17-14(10(3)5-2)11-7-6-8-12(15)13(11)16/h6-8,10,14,17H,4-5,9H2,1-3H3
InChIKeyOHDZFHLYVIZLAU-UHFFFAOYSA-N
MW257.78 g/mol
LogP4.57
Rot. Bonds6

About 1-(3-chloro-2-fluorophenyl)-2-methyl-N-propylbutan-1-amine

1-(3-chloro-2-fluorophenyl)-2-methyl-N-propylbutan-1-amine (PubChem CID 79444566) has the molecular formula C14H21ClFN and a molecular weight of 257.78 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-2-methyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-2-methyl-N-propylbutan-1-amine
PubChem CID79444566
Molecular FormulaC14H21ClFN
Molecular Weight257.78 g/mol
Exact Mass257.13
IUPAC Name1-(3-chloro-2-fluorophenyl)-2-methyl-N-propylbutan-1-amine
SMILESCCCNC(c1cccc(Cl)c1F)C(C)CC
InChIInChI=1S/C14H21ClFN/c1-4-9-17-14(10(3)5-2)11-7-6-8-12(15)13(11)16/h6-8,10,14,17H,4-5,9H2,1-3H3
InChIKeyOHDZFHLYVIZLAU-UHFFFAOYSA-N
XLogP4.57
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 ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-chloro-6-fluorophenyl)-2-methyl-N-propylbutan-1-amine
CID 105017578
1-(2-chloro-5-fluorophenyl)-2-methyl-N-propylbutan-1-amine
CID 105394946
1-(3-chloro-2-fluorophenyl)-N-propylpentan-1-amine
CID 64714891
1-(3-chloro-2-fluorophenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 79177951
N-[(3-chloro-2-fluorophenyl)-(4-methylphenyl)methyl]propan-1-amine
CID 64715077
N-[(3-chloro-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 64715289
(1S)-1-(3-chloro-2-fluorophenyl)-N-ethylethanamine
CID 126988283
1-(2,6-dichlorophenyl)-2-methyl-N-propylpropan-1-amine
CID 114978392
1-(2-bromo-3,4-difluorophenyl)-2-methyl-N-propylbutan-1-amine
CID 107539437
1-(2-chloro-3-fluorophenyl)-N-ethyl-2-methylbutan-1-amine
CID 105017361
N-[1-(3-chloro-2-fluorophenyl)-2-(furan-3-yl)ethyl]propan-1-amine
CID 83176143
N-[(3-chloro-2-fluorophenyl)-(2-ethylpyrazol-3-yl)methyl]propan-1-amine
CID 64713123

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-2-methyl-N-propylbutan-1-amine?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-2-methyl-N-propylbutan-1-amine (CID 79444566) is 1-(3-chloro-2-fluorophenyl)-2-methyl-N-propylbutan-1-amine.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-2-methyl-N-propylbutan-1-amine?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-2-methyl-N-propylbutan-1-amine is CCCNC(c1cccc(Cl)c1F)C(C)CC.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-2-methyl-N-propylbutan-1-amine?
The InChIKey is OHDZFHLYVIZLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN/c1-4-9-17-14(10(3)5-2)11-7-6-8-12(15)13(11)16/h6-8,10,14,17H,4-5,9H2,1-3H3.
What are the key properties of 1-(3-chloro-2-fluorophenyl)-2-methyl-N-propylbutan-1-amine?
1-(3-chloro-2-fluorophenyl)-2-methyl-N-propylbutan-1-amine has a molecular weight of 257.78 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-2-methyl-N-propylbutan-1-amine is sourced from PubChem (CID 79444566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).