3-(3-chloro-2,4,5-trifluorophenyl)propan-1-amine

C9H9ClF3N — CID 115113368

IUPAC3-(3-chloro-2,4,5-trifluorophenyl)propan-1-amine
SMILESNCCCc1cc(F)c(F)c(Cl)c1F
InChIInChI=1S/C9H9ClF3N/c10-7-8(12)5(2-1-3-14)4-6(11)9(7)13/h4H,1-3,14H2
InChIKeyNMCBURYSMFINDG-UHFFFAOYSA-N
MW223.62 g/mol
LogP2.65
Rot. Bonds3

About 3-(3-chloro-2,4,5-trifluorophenyl)propan-1-amine

3-(3-chloro-2,4,5-trifluorophenyl)propan-1-amine (PubChem CID 115113368) has the molecular formula C9H9ClF3N and a molecular weight of 223.62 g/mol. Its IUPAC name is 3-(3-chloro-2,4,5-trifluorophenyl)propan-1-amine.

Molecular Properties

Compound Name3-(3-chloro-2,4,5-trifluorophenyl)propan-1-amine
PubChem CID115113368
Molecular FormulaC9H9ClF3N
Molecular Weight223.62 g/mol
Exact Mass223.04
IUPAC Name3-(3-chloro-2,4,5-trifluorophenyl)propan-1-amine
SMILESNCCCc1cc(F)c(F)c(Cl)c1F
InChIInChI=1S/C9H9ClF3N/c10-7-8(12)5(2-1-3-14)4-6(11)9(7)13/h4H,1-3,14H2
InChIKeyNMCBURYSMFINDG-UHFFFAOYSA-N
XLogP2.65
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.62
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-(2,3,4,5-tetrafluorophenyl)butan-1-amine
CID 87970445
3-chloro-1,2,4-trifluoro-5-(fluoromethyl)benzene
CID 151451275
3-(4-chloro-2,5-difluorophenyl)propan-1-amine
CID 84778847
4-(3-aminopropyl)-2-chloro-6-fluorobenzene-1,3-diol
CID 84787142
3-(5-chloro-2-fluoro-3-methylphenyl)propan-1-amine
CID 84776580
3-(4-chloro-2,3,5,6-tetrafluorophenyl)propan-1-amine
CID 115113372
1-[(3-chloro-2,4,5-trifluorophenyl)methyl]cyclopropan-1-amine
CID 117116150
2-(3-chloro-2,4,5-trifluorophenyl)acetonitrile
CID 115111003
2-(2,4,5-trifluoro-3-methylphenyl)ethanamine
CID 18184170
3-(3-chloro-2-fluorophenyl)propan-1-amine
CID 53434310
4-(2,3-difluoro-5-methylphenyl)butan-1-amine
CID 117288646
3-(2,3-difluoro-5-methylsulfonylphenyl)propan-1-amine
CID 117375869

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2,4,5-trifluorophenyl)propan-1-amine?
The IUPAC name of 3-(3-chloro-2,4,5-trifluorophenyl)propan-1-amine (CID 115113368) is 3-(3-chloro-2,4,5-trifluorophenyl)propan-1-amine.
What is the SMILES notation for 3-(3-chloro-2,4,5-trifluorophenyl)propan-1-amine?
The canonical SMILES for 3-(3-chloro-2,4,5-trifluorophenyl)propan-1-amine is NCCCc1cc(F)c(F)c(Cl)c1F.
What is the InChIKey of 3-(3-chloro-2,4,5-trifluorophenyl)propan-1-amine?
The InChIKey is NMCBURYSMFINDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3N/c10-7-8(12)5(2-1-3-14)4-6(11)9(7)13/h4H,1-3,14H2.
What are the key properties of 3-(3-chloro-2,4,5-trifluorophenyl)propan-1-amine?
3-(3-chloro-2,4,5-trifluorophenyl)propan-1-amine has a molecular weight of 223.62 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2,4,5-trifluorophenyl)propan-1-amine is sourced from PubChem (CID 115113368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).