1-(3-chloro-4-fluorophenyl)-3-methyl-N-propylbutan-2-amine

C14H21ClFN — CID 103039834

IUPAC1-(3-chloro-4-fluorophenyl)-3-methyl-N-propylbutan-2-amine
SMILESCCCNC(Cc1ccc(F)c(Cl)c1)C(C)C
InChIInChI=1S/C14H21ClFN/c1-4-7-17-14(10(2)3)9-11-5-6-13(16)12(15)8-11/h5-6,8,10,14,17H,4,7,9H2,1-3H3
InChIKeyDIDDTTCAPUTVBW-UHFFFAOYSA-N
MW257.78 g/mol
LogP4.05
Rot. Bonds6

About 1-(3-chloro-4-fluorophenyl)-3-methyl-N-propylbutan-2-amine

1-(3-chloro-4-fluorophenyl)-3-methyl-N-propylbutan-2-amine (PubChem CID 103039834) has the molecular formula C14H21ClFN and a molecular weight of 257.78 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-methyl-N-propylbutan-2-amine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-methyl-N-propylbutan-2-amine
PubChem CID103039834
Molecular FormulaC14H21ClFN
Molecular Weight257.78 g/mol
Exact Mass257.13
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-methyl-N-propylbutan-2-amine
SMILESCCCNC(Cc1ccc(F)c(Cl)c1)C(C)C
InChIInChI=1S/C14H21ClFN/c1-4-7-17-14(10(2)3)9-11-5-6-13(16)12(15)8-11/h5-6,8,10,14,17H,4,7,9H2,1-3H3
InChIKeyDIDDTTCAPUTVBW-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

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-cyclopropyl-N-propylbutan-2-amine
CID 103043171
N-[(3-chloro-4-fluorophenyl)methyl]-1-iodo-3-methylbutan-2-amine
CID 107859379
1-(4-chloro-3-fluorophenyl)-N,3-dipropylhexan-2-amine
CID 107891790
1-(3-chloro-4-fluorophenyl)-3-ethoxy-N-ethyl-4-methylpentan-2-amine
CID 103040493
N-[1-(4-bromophenyl)-2-(3-chloro-4-fluorophenyl)ethyl]propan-1-amine
CID 103039790
N-[2-(3-chloro-4-fluorophenyl)-1-cyclohexylethyl]propan-1-amine
CID 103039853
1-(3,4-difluorophenyl)-2-methyl-N-propylpentan-3-amine
CID 82919675
(2S)-2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutan-1-ol
CID 81145636
2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-N-propylpentan-1-amine
CID 103040989
1-(3-chloro-4-fluorophenyl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-2-amine
CID 103216598
1-(3-chloro-4-fluorophenyl)propan-2-amine
CID 55254568
2-[(3-chloro-4-fluorophenyl)methyl]-N-propan-2-ylbutan-1-amine
CID 103041008

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-methyl-N-propylbutan-2-amine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-methyl-N-propylbutan-2-amine (CID 103039834) is 1-(3-chloro-4-fluorophenyl)-3-methyl-N-propylbutan-2-amine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-methyl-N-propylbutan-2-amine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-methyl-N-propylbutan-2-amine is CCCNC(Cc1ccc(F)c(Cl)c1)C(C)C.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-methyl-N-propylbutan-2-amine?
The InChIKey is DIDDTTCAPUTVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN/c1-4-7-17-14(10(2)3)9-11-5-6-13(16)12(15)8-11/h5-6,8,10,14,17H,4,7,9H2,1-3H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-methyl-N-propylbutan-2-amine?
1-(3-chloro-4-fluorophenyl)-3-methyl-N-propylbutan-2-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 1-(3-chloro-4-fluorophenyl)-3-methyl-N-propylbutan-2-amine is sourced from PubChem (CID 103039834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).