3,3,3-trichloro-2-(chloromethyl)propan-1-amine

C4H7Cl4N — CID 88564775

IUPAC3,3,3-trichloro-2-(chloromethyl)propan-1-amine
SMILESNCC(CCl)C(Cl)(Cl)Cl
InChIInChI=1S/C4H7Cl4N/c5-1-3(2-9)4(6,7)8/h3H,1-2,9H2
InChIKeyPDMJZBZTORXVLB-UHFFFAOYSA-N
MW210.92 g/mol
LogP2.17
Rot. Bonds2

About 3,3,3-trichloro-2-(chloromethyl)propan-1-amine

3,3,3-trichloro-2-(chloromethyl)propan-1-amine (PubChem CID 88564775) has the molecular formula C4H7Cl4N and a molecular weight of 210.92 g/mol. Its IUPAC name is 3,3,3-trichloro-2-(chloromethyl)propan-1-amine.

Molecular Properties

Compound Name3,3,3-trichloro-2-(chloromethyl)propan-1-amine
PubChem CID88564775
Molecular FormulaC4H7Cl4N
Molecular Weight210.92 g/mol
Exact Mass208.93
IUPAC Name3,3,3-trichloro-2-(chloromethyl)propan-1-amine
SMILESNCC(CCl)C(Cl)(Cl)Cl
InChIInChI=1S/C4H7Cl4N/c5-1-3(2-9)4(6,7)8/h3H,1-2,9H2
InChIKeyPDMJZBZTORXVLB-UHFFFAOYSA-N
XLogP2.17
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.92
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Chloro-2-methylpropan-1-amine hydrochloride
CID 86126331
3,3-Dichloropropan-1-amine
CID 18970102
3-Chloro-2-(chloromethyl)propan-1-amine
CID 57094529
1-Chloro-2-methylpropan-1-amine;hydrochloride
CID 141225762
1,4,4,4-Tetrachlorobutan-1-amine
CID 149825449
2,3,3-Trichloropropan-1-amine;hydrochloride
CID 175404226
(2S)-3-chloro-2-methylpropan-1-amine;hydrochloride
CID 171991661

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trichloro-2-(chloromethyl)propan-1-amine?
The IUPAC name of 3,3,3-trichloro-2-(chloromethyl)propan-1-amine (CID 88564775) is 3,3,3-trichloro-2-(chloromethyl)propan-1-amine.
What is the SMILES notation for 3,3,3-trichloro-2-(chloromethyl)propan-1-amine?
The canonical SMILES for 3,3,3-trichloro-2-(chloromethyl)propan-1-amine is NCC(CCl)C(Cl)(Cl)Cl.
What is the InChIKey of 3,3,3-trichloro-2-(chloromethyl)propan-1-amine?
The InChIKey is PDMJZBZTORXVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7Cl4N/c5-1-3(2-9)4(6,7)8/h3H,1-2,9H2.
What are the key properties of 3,3,3-trichloro-2-(chloromethyl)propan-1-amine?
3,3,3-trichloro-2-(chloromethyl)propan-1-amine has a molecular weight of 210.92 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trichloro-2-(chloromethyl)propan-1-amine is sourced from PubChem (CID 88564775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).