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

C9H10ClF2N — CID 84778847

IUPAC3-(4-chloro-2,5-difluorophenyl)propan-1-amine
SMILESNCCCc1cc(F)c(Cl)cc1F
InChIInChI=1S/C9H10ClF2N/c10-7-5-8(11)6(2-1-3-13)4-9(7)12/h4-5H,1-3,13H2
InChIKeyPJLMSVMBSAXWIP-UHFFFAOYSA-N
MW205.64 g/mol
LogP2.51
Rot. Bonds3

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

3-(4-chloro-2,5-difluorophenyl)propan-1-amine (PubChem CID 84778847) has the molecular formula C9H10ClF2N and a molecular weight of 205.64 g/mol. Its IUPAC name is 3-(4-chloro-2,5-difluorophenyl)propan-1-amine.

Molecular Properties

Compound Name3-(4-chloro-2,5-difluorophenyl)propan-1-amine
PubChem CID84778847
Molecular FormulaC9H10ClF2N
Molecular Weight205.64 g/mol
Exact Mass205.05
IUPAC Name3-(4-chloro-2,5-difluorophenyl)propan-1-amine
SMILESNCCCc1cc(F)c(Cl)cc1F
InChIInChI=1S/C9H10ClF2N/c10-7-5-8(11)6(2-1-3-13)4-9(7)12/h4-5H,1-3,13H2
InChIKeyPJLMSVMBSAXWIP-UHFFFAOYSA-N
XLogP2.51
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.64
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

O-[2-(4-chloro-2,5-difluorophenyl)ethyl]hydroxylamine
CID 117296930
3-(4-bromo-2,5-difluorophenyl)propan-1-amine
CID 84803842
3-(3-chloro-2,4,5-trifluorophenyl)propan-1-amine
CID 115113368
3-(2-chloro-4-fluorophenyl)propan-1-amine;hydrochloride
CID 75366828
4-(3-aminopropyl)-2-chloro-6-fluorobenzene-1,3-diol
CID 84787142
2-(2-chloro-4,5-difluorophenyl)ethanamine;hydrochloride
CID 86091425
3-(3-chloro-2-fluorophenyl)propan-1-amine
CID 53434310
N'-[(5-chloro-2,4-difluorophenyl)methyl]ethane-1,2-diamine
CID 163922038
(4-chloro-5-fluoro-2-iodophenyl)methanamine
CID 171016038
2-(4-chloro-2,5-difluorophenyl)acetaldehyde
CID 88923166
3-(3-chloro-5-fluoro-2-methoxyphenyl)propan-1-amine
CID 83887887
(2R)-2-N-[(4-chloro-2,5-difluorophenyl)methyl]propane-1,2-diamine
CID 104867950

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2,5-difluorophenyl)propan-1-amine?
The IUPAC name of 3-(4-chloro-2,5-difluorophenyl)propan-1-amine (CID 84778847) is 3-(4-chloro-2,5-difluorophenyl)propan-1-amine.
What is the SMILES notation for 3-(4-chloro-2,5-difluorophenyl)propan-1-amine?
The canonical SMILES for 3-(4-chloro-2,5-difluorophenyl)propan-1-amine is NCCCc1cc(F)c(Cl)cc1F.
What is the InChIKey of 3-(4-chloro-2,5-difluorophenyl)propan-1-amine?
The InChIKey is PJLMSVMBSAXWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF2N/c10-7-5-8(11)6(2-1-3-13)4-9(7)12/h4-5H,1-3,13H2.
What are the key properties of 3-(4-chloro-2,5-difluorophenyl)propan-1-amine?
3-(4-chloro-2,5-difluorophenyl)propan-1-amine has a molecular weight of 205.64 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2,5-difluorophenyl)propan-1-amine is sourced from PubChem (CID 84778847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).