1-(3-chloro-4-fluorophenyl)-3-N,3-N,3-triethylpentane-2,3-diamine

C17H28ClFN2 — CID 103040222

IUPAC1-(3-chloro-4-fluorophenyl)-3-N,3-N,3-triethylpentane-2,3-diamine
SMILESCCN(CC)C(CC)(CC)C(N)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H28ClFN2/c1-5-17(6-2,21(7-3)8-4)16(20)12-13-9-10-15(19)14(18)11-13/h9-11,16H,5-8,12,20H2,1-4H3
InChIKeyXVOUXYMFEQUTTO-UHFFFAOYSA-N
MW314.88 g/mol
LogP4.25
Rot. Bonds8

About 1-(3-chloro-4-fluorophenyl)-3-N,3-N,3-triethylpentane-2,3-diamine

1-(3-chloro-4-fluorophenyl)-3-N,3-N,3-triethylpentane-2,3-diamine (PubChem CID 103040222) has the molecular formula C17H28ClFN2 and a molecular weight of 314.88 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-N,3-N,3-triethylpentane-2,3-diamine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-N,3-N,3-triethylpentane-2,3-diamine
PubChem CID103040222
Molecular FormulaC17H28ClFN2
Molecular Weight314.88 g/mol
Exact Mass314.19
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-N,3-N,3-triethylpentane-2,3-diamine
SMILESCCN(CC)C(CC)(CC)C(N)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H28ClFN2/c1-5-17(6-2,21(7-3)8-4)16(20)12-13-9-10-15(19)14(18)11-13/h9-11,16H,5-8,12,20H2,1-4H3
InChIKeyXVOUXYMFEQUTTO-UHFFFAOYSA-N
XLogP4.25
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.88
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine
CID 103040194
1-(3-chloro-4-fluorophenyl)butan-2-amine
CID 79020957
1-(3-chloro-2-fluorophenyl)-3-N,3-N,3-triethylpentane-2,3-diamine
CID 102857727
1-(3-chloro-4-fluorophenyl)propan-2-amine
CID 55254568
1-(3,4-dichlorophenyl)-3-N,3-N-diethyl-3-methylbutane-2,3-diamine
CID 79054154
1-(2-chloro-4-methylphenyl)-3-N,3-N,3-triethylpentane-2,3-diamine
CID 106868427
1-(3-chloro-4-fluorophenyl)-2-N,3-diethyl-3-N,3-N-dimethylpentane-2,3-diamine
CID 103040221
1-(3-chloro-4-fluorophenyl)-3-methyl-3-piperidin-1-ylpentan-2-amine
CID 103040217
1-(3-chloro-4-fluorophenyl)pentan-2-amine
CID 103039784
1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-amine
CID 103040033
1-(5-chlorothiophen-2-yl)-3-N,3-N,3-triethylpentane-2,3-diamine
CID 79062445
2-(3-chloro-4-fluorophenyl)-1-(4-methylphenyl)ethanamine
CID 103039768

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-N,3-N,3-triethylpentane-2,3-diamine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-N,3-N,3-triethylpentane-2,3-diamine (CID 103040222) is 1-(3-chloro-4-fluorophenyl)-3-N,3-N,3-triethylpentane-2,3-diamine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-N,3-N,3-triethylpentane-2,3-diamine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-N,3-N,3-triethylpentane-2,3-diamine is CCN(CC)C(CC)(CC)C(N)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-N,3-N,3-triethylpentane-2,3-diamine?
The InChIKey is XVOUXYMFEQUTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClFN2/c1-5-17(6-2,21(7-3)8-4)16(20)12-13-9-10-15(19)14(18)11-13/h9-11,16H,5-8,12,20H2,1-4H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-N,3-N,3-triethylpentane-2,3-diamine?
1-(3-chloro-4-fluorophenyl)-3-N,3-N,3-triethylpentane-2,3-diamine has a molecular weight of 314.88 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-N,3-N,3-triethylpentane-2,3-diamine is sourced from PubChem (CID 103040222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).