4-(3-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine

C14H21ClFN — CID 114489002

IUPAC4-(3-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine
SMILESCC(C)CNCCCCc1cccc(Cl)c1F
InChIInChI=1S/C14H21ClFN/c1-11(2)10-17-9-4-3-6-12-7-5-8-13(15)14(12)16/h5,7-8,11,17H,3-4,6,9-10H2,1-2H3
InChIKeyOWOWDLQUQLYYBN-UHFFFAOYSA-N
MW257.78 g/mol
LogP4.05
Rot. Bonds7

About 4-(3-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine

4-(3-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine (PubChem CID 114489002) has the molecular formula C14H21ClFN and a molecular weight of 257.78 g/mol. Its IUPAC name is 4-(3-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name4-(3-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine
PubChem CID114489002
Molecular FormulaC14H21ClFN
Molecular Weight257.78 g/mol
Exact Mass257.13
IUPAC Name4-(3-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine
SMILESCC(C)CNCCCCc1cccc(Cl)c1F
InChIInChI=1S/C14H21ClFN/c1-11(2)10-17-9-4-3-6-12-7-5-8-13(15)14(12)16/h5,7-8,11,17H,3-4,6,9-10H2,1-2H3
InChIKeyOWOWDLQUQLYYBN-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-chlorophenyl)propyl]-2-methylpropan-1-amine
CID 62531246
6-(3-chloro-2-fluorophenoxy)-N-(2-methylpropyl)hexan-1-amine
CID 116690384
4-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine
CID 114866777
1-chloro-3-(4-chlorobutyl)-2-fluorobenzene
CID 102862230
1-chloro-3-(3-chloropropyl)-2-fluorobenzene
CID 53434110
6-(3-chloro-2-fluorophenyl)-N-methylhexan-3-amine
CID 102862081
3-(3-chloro-2-fluorophenyl)propan-1-amine
CID 53434310
4-(2-chloro-4-methoxyphenyl)-N-(2-methylpropyl)butan-1-amine
CID 65303527
4-(3-chloro-2-fluorophenyl)butanal
CID 102861971
N-[[1-[(3-chloro-2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 102861828
4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]butan-1-amine
CID 106844787
6-(2,5-dichlorothiophen-3-yl)-N-(2-methylpropyl)hexan-1-amine
CID 65306195

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 4-(3-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine (CID 114489002) is 4-(3-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 4-(3-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 4-(3-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine is CC(C)CNCCCCc1cccc(Cl)c1F.
What is the InChIKey of 4-(3-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine?
The InChIKey is OWOWDLQUQLYYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN/c1-11(2)10-17-9-4-3-6-12-7-5-8-13(15)14(12)16/h5,7-8,11,17H,3-4,6,9-10H2,1-2H3.
What are the key properties of 4-(3-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine?
4-(3-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-(3-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 114489002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).