4-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine

C14H21ClFN — CID 114866777

IUPAC4-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine
SMILESCC(C)CNCCCCc1cc(Cl)ccc1F
InChIInChI=1S/C14H21ClFN/c1-11(2)10-17-8-4-3-5-12-9-13(15)6-7-14(12)16/h6-7,9,11,17H,3-5,8,10H2,1-2H3
InChIKeyHUJOGTLHHDRNPJ-UHFFFAOYSA-N
MW257.78 g/mol
LogP4.05
Rot. Bonds7

About 4-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine

4-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine (PubChem CID 114866777) has the molecular formula C14H21ClFN and a molecular weight of 257.78 g/mol. Its IUPAC name is 4-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name4-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine
PubChem CID114866777
Molecular FormulaC14H21ClFN
Molecular Weight257.78 g/mol
Exact Mass257.13
IUPAC Name4-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine
SMILESCC(C)CNCCCCc1cc(Cl)ccc1F
InChIInChI=1S/C14H21ClFN/c1-11(2)10-17-8-4-3-5-12-9-13(15)6-7-14(12)16/h6-7,9,11,17H,3-5,8,10H2,1-2H3
InChIKeyHUJOGTLHHDRNPJ-UHFFFAOYSA-N
XLogP4.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
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-[3-(2,5-dichlorophenyl)propyl]-2-methylpropan-1-amine
CID 64504930
6-(4-bromo-2,5-difluorophenyl)-N-(2-methylpropyl)hexan-1-amine
CID 65306559
4-(3-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine
CID 114489002
(Z)-5-(5-chloro-2-fluorophenyl)-4-methyl-N-(2-methylpropyl)pent-3-en-1-amine
CID 103051630
6-(2,5-dichlorothiophen-3-yl)-N-(2-methylpropyl)hexan-1-amine
CID 65306195
N-(2-methylpropyl)-4-(2,4,6-trichlorophenyl)butan-1-amine
CID 105350340
N-[2-(5-chloro-2-fluorophenyl)ethyl]propan-2-amine
CID 82471422
4-(2-chloro-4-methoxyphenyl)-N-(2-methylpropyl)butan-1-amine
CID 65303527
5-(2,5-dichlorophenyl)-3-methyl-N-(2-methylpropyl)pentan-1-amine
CID 65303779
4-(2,5-dichlorophenoxy)-N-(2-methylpropyl)butan-1-amine
CID 55077833
2-(5-chloro-2-fluorophenyl)-N-ethylethanamine
CID 82491545
N-[3-(2-chlorophenyl)propyl]-2-methylpropan-1-amine
CID 62531246

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 4-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine (CID 114866777) is 4-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 4-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 4-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine is CC(C)CNCCCCc1cc(Cl)ccc1F.
What is the InChIKey of 4-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine?
The InChIKey is HUJOGTLHHDRNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN/c1-11(2)10-17-8-4-3-5-12-9-13(15)6-7-14(12)16/h6-7,9,11,17H,3-5,8,10H2,1-2H3.
What are the key properties of 4-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine?
4-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine has a molecular weight of 257.78 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 114866777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).