1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-2-yl]butan-2-amine

C15H18ClFN2 — CID 107887334

IUPAC1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-2-yl]butan-2-amine
SMILESCCC(N)Cc1cccn1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C15H18ClFN2/c1-2-12(18)9-13-4-3-7-19(13)10-11-5-6-14(16)15(17)8-11/h3-8,12H,2,9-10,18H2,1H3
InChIKeyUUXILQDEEURKAG-UHFFFAOYSA-N
MW280.77 g/mol
LogP3.61
Rot. Bonds5

About 1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-2-yl]butan-2-amine

1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-2-yl]butan-2-amine (PubChem CID 107887334) has the molecular formula C15H18ClFN2 and a molecular weight of 280.77 g/mol. Its IUPAC name is 1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-2-yl]butan-2-amine.

Molecular Properties

Compound Name1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-2-yl]butan-2-amine
PubChem CID107887334
Molecular FormulaC15H18ClFN2
Molecular Weight280.77 g/mol
Exact Mass280.11
IUPAC Name1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-2-yl]butan-2-amine
SMILESCCC(N)Cc1cccn1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C15H18ClFN2/c1-2-12(18)9-13-4-3-7-19(13)10-11-5-6-14(16)15(17)8-11/h3-8,12H,2,9-10,18H2,1H3
InChIKeyUUXILQDEEURKAG-UHFFFAOYSA-N
XLogP3.61
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.77
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrol-2-yl]butan-2-amine
CID 114859185
1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]butan-2-amine
CID 66406093
N-[[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine
CID 107883300
1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]butan-2-amine
CID 66403858
1-(3-chloro-4-fluorophenyl)butan-2-amine
CID 79020957
1-[1-[(3,4-dimethylphenyl)methyl]pyrrol-2-yl]propan-2-amine
CID 66404865
1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-2-yl]butan-2-amine
CID 66405681
1-[3-(4-chloro-3-fluorophenoxy)phenyl]butan-2-amine
CID 82727397
1-[1-[(3-methyl-2-pyridinyl)methyl]pyrrol-2-yl]butan-2-amine
CID 112651314
1-[1-(3,5-dichlorophenyl)pyrrol-2-yl]butan-2-amine
CID 170888658
1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-2-yl]butan-2-amine
CID 66405884
1-(4-chloro-3-fluorophenyl)-3-methylbutan-2-amine
CID 115347398

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-2-yl]butan-2-amine?
The IUPAC name of 1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-2-yl]butan-2-amine (CID 107887334) is 1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-2-yl]butan-2-amine.
What is the SMILES notation for 1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-2-yl]butan-2-amine?
The canonical SMILES for 1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-2-yl]butan-2-amine is CCC(N)Cc1cccn1Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-2-yl]butan-2-amine?
The InChIKey is UUXILQDEEURKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2/c1-2-12(18)9-13-4-3-7-19(13)10-11-5-6-14(16)15(17)8-11/h3-8,12H,2,9-10,18H2,1H3.
What are the key properties of 1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-2-yl]butan-2-amine?
1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-2-yl]butan-2-amine has a molecular weight of 280.77 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-2-yl]butan-2-amine is sourced from PubChem (CID 107887334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).