[5-[[4-(3,4-dichlorophenyl)butan-2-ylamino]methyl]-2-fluorophenyl]chloranium

C17H18Cl3FN+ — CID 147086633

IUPAC[5-[[4-(3,4-dichlorophenyl)butan-2-ylamino]methyl]-2-fluorophenyl]chloranium
SMILESCC(CCc1ccc(Cl)c(Cl)c1)NCc1ccc(F)c([ClH+])c1
InChIInChI=1S/C17H18Cl3FN/c1-11(2-3-12-4-6-14(18)15(19)8-12)22-10-13-5-7-17(21)16(20)9-13/h4-9,11,20,22H,2-3,10H2,1H3/q+1
InChIKeyBHYXNEIBRATTCC-UHFFFAOYSA-N
MW361.70 g/mol
LogP4.94
Rot. Bonds6

About [5-[[4-(3,4-dichlorophenyl)butan-2-ylamino]methyl]-2-fluorophenyl]chloranium

[5-[[4-(3,4-dichlorophenyl)butan-2-ylamino]methyl]-2-fluorophenyl]chloranium (PubChem CID 147086633) has the molecular formula C17H18Cl3FN+ and a molecular weight of 361.70 g/mol. Its IUPAC name is [5-[[4-(3,4-dichlorophenyl)butan-2-ylamino]methyl]-2-fluorophenyl]chloranium.

Molecular Properties

Compound Name[5-[[4-(3,4-dichlorophenyl)butan-2-ylamino]methyl]-2-fluorophenyl]chloranium
PubChem CID147086633
Molecular FormulaC17H18Cl3FN+
Molecular Weight361.70 g/mol
Exact Mass360.05
IUPAC Name[5-[[4-(3,4-dichlorophenyl)butan-2-ylamino]methyl]-2-fluorophenyl]chloranium
SMILESCC(CCc1ccc(Cl)c(Cl)c1)NCc1ccc(F)c([ClH+])c1
InChIInChI=1S/C17H18Cl3FN/c1-11(2-3-12-4-6-14(18)15(19)8-12)22-10-13-5-7-17(21)16(20)9-13/h4-9,11,20,22H,2-3,10H2,1H3/q+1
InChIKeyBHYXNEIBRATTCC-UHFFFAOYSA-N
XLogP4.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.70
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine
CID 17211336
N-[(3-chloro-4-fluorophenyl)methyl]-4-phenylbutan-2-amine
CID 63476474
(2S)-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine
CID 784034
N-[(3-chloro-4-fluorophenyl)methyl]-5-methylhexan-2-amine
CID 63478376
5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pentan-2-amine
CID 103041364
N-[(3,4-difluorophenyl)methyl]-4-(3-methylphenyl)butan-2-amine
CID 63455010
4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]butan-2-amine
CID 107887543
N-[(3,4-dichlorophenyl)methyl]butan-2-amine;hydrochloride
CID 17293997
1-bromo-N-[(3,4-dichlorophenyl)methyl]propan-2-amine
CID 107859511
N-[(3,4-dichlorophenyl)methyl]pent-4-yn-2-amine
CID 115660206
1,2-dichloro-4-[(3S)-5-(3-fluoro-4-methylphenyl)-3-methylpentyl]benzene
CID 147947080
4-N-[(3,4-dichlorophenyl)methyl]-1-N,1-N-diethylpentane-1,4-diamine
CID 43080551

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(3,4-dichlorophenyl)butan-2-ylamino]methyl]-2-fluorophenyl]chloranium?
The IUPAC name of [5-[[4-(3,4-dichlorophenyl)butan-2-ylamino]methyl]-2-fluorophenyl]chloranium (CID 147086633) is [5-[[4-(3,4-dichlorophenyl)butan-2-ylamino]methyl]-2-fluorophenyl]chloranium.
What is the SMILES notation for [5-[[4-(3,4-dichlorophenyl)butan-2-ylamino]methyl]-2-fluorophenyl]chloranium?
The canonical SMILES for [5-[[4-(3,4-dichlorophenyl)butan-2-ylamino]methyl]-2-fluorophenyl]chloranium is CC(CCc1ccc(Cl)c(Cl)c1)NCc1ccc(F)c([ClH+])c1.
What is the InChIKey of [5-[[4-(3,4-dichlorophenyl)butan-2-ylamino]methyl]-2-fluorophenyl]chloranium?
The InChIKey is BHYXNEIBRATTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl3FN/c1-11(2-3-12-4-6-14(18)15(19)8-12)22-10-13-5-7-17(21)16(20)9-13/h4-9,11,20,22H,2-3,10H2,1H3/q+1.
What are the key properties of [5-[[4-(3,4-dichlorophenyl)butan-2-ylamino]methyl]-2-fluorophenyl]chloranium?
[5-[[4-(3,4-dichlorophenyl)butan-2-ylamino]methyl]-2-fluorophenyl]chloranium has a molecular weight of 361.70 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(3,4-dichlorophenyl)butan-2-ylamino]methyl]-2-fluorophenyl]chloranium is sourced from PubChem (CID 147086633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).