N-tert-butyl-3-(3-chloro-4-fluorophenyl)-2-methylpropan-1-amine

C14H21ClFN — CID 103040986

IUPACN-tert-butyl-3-(3-chloro-4-fluorophenyl)-2-methylpropan-1-amine
SMILESCC(CNC(C)(C)C)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H21ClFN/c1-10(9-17-14(2,3)4)7-11-5-6-13(16)12(15)8-11/h5-6,8,10,17H,7,9H2,1-4H3
InChIKeyNLZQKJXMGWWGMG-UHFFFAOYSA-N
MW257.78 g/mol
LogP4.05
Rot. Bonds4

About N-tert-butyl-3-(3-chloro-4-fluorophenyl)-2-methylpropan-1-amine

N-tert-butyl-3-(3-chloro-4-fluorophenyl)-2-methylpropan-1-amine (PubChem CID 103040986) has the molecular formula C14H21ClFN and a molecular weight of 257.78 g/mol. Its IUPAC name is N-tert-butyl-3-(3-chloro-4-fluorophenyl)-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-3-(3-chloro-4-fluorophenyl)-2-methylpropan-1-amine
PubChem CID103040986
Molecular FormulaC14H21ClFN
Molecular Weight257.78 g/mol
Exact Mass257.13
IUPAC NameN-tert-butyl-3-(3-chloro-4-fluorophenyl)-2-methylpropan-1-amine
SMILESCC(CNC(C)(C)C)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H21ClFN/c1-10(9-17-14(2,3)4)7-11-5-6-13(16)12(15)8-11/h5-6,8,10,17H,7,9H2,1-4H3
InChIKeyNLZQKJXMGWWGMG-UHFFFAOYSA-N
XLogP4.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
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

[2-(3-Chlorophenyl)ethyl](methyl)amine
CID 10583272
(RS/SR)-2-[1-(4-chlorophenyl)ethyl]piperidine
CID 16102749
(RS/SR)-2-[1-(4-chlorophenyl)propyl]piperidine
CID 16102750
(RS/SR)-2-[1-(4-chlorophenyl)butyl]piperidine
CID 16102751
8-Chloro-7-fluoro-1-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 9990808
7-chloro-6-fluoro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 11264345
(5S)-7-chloro-5-ethyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 24773728
(5R)-7-chloro-5-ethyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 24773814
(S)-8-chloro-9-fluoro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 24773897
1-(1-(3-chlorophenyl)cyclohexyl)-N-methylmethanamine
CID 53317167
(1-(3-chloro-4-fluorophenyl)cyclohexyl)-N-methylmethanamine
CID 53325042
4-(3-Chlorophenyl)-1,2,3,6-tetrahydropyridine Hydrochloride
CID 57404444

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(3-chloro-4-fluorophenyl)-2-methylpropan-1-amine?
The IUPAC name of N-tert-butyl-3-(3-chloro-4-fluorophenyl)-2-methylpropan-1-amine (CID 103040986) is N-tert-butyl-3-(3-chloro-4-fluorophenyl)-2-methylpropan-1-amine.
What is the SMILES notation for N-tert-butyl-3-(3-chloro-4-fluorophenyl)-2-methylpropan-1-amine?
The canonical SMILES for N-tert-butyl-3-(3-chloro-4-fluorophenyl)-2-methylpropan-1-amine is CC(CNC(C)(C)C)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of N-tert-butyl-3-(3-chloro-4-fluorophenyl)-2-methylpropan-1-amine?
The InChIKey is NLZQKJXMGWWGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN/c1-10(9-17-14(2,3)4)7-11-5-6-13(16)12(15)8-11/h5-6,8,10,17H,7,9H2,1-4H3.
What are the key properties of N-tert-butyl-3-(3-chloro-4-fluorophenyl)-2-methylpropan-1-amine?
N-tert-butyl-3-(3-chloro-4-fluorophenyl)-2-methylpropan-1-amine has a molecular weight of 257.78 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(3-chloro-4-fluorophenyl)-2-methylpropan-1-amine is sourced from PubChem (CID 103040986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).