(2S)-1,1,1-trifluoro-3-iodo-N-propylpropan-2-amine

C6H11F3IN — CID 159756276

IUPAC(2S)-1,1,1-trifluoro-3-iodo-N-propylpropan-2-amine
SMILESCCCN[C@H](CI)C(F)(F)F
InChIInChI=1S/C6H11F3IN/c1-2-3-11-5(4-10)6(7,8)9/h5,11H,2-4H2,1H3/t5-/m1/s1
InChIKeyNEHOSMDFZIVWLT-RXMQYKEDSA-N
MW281.06 g/mol
LogP2.35
Rot. Bonds4

About (2S)-1,1,1-trifluoro-3-iodo-N-propylpropan-2-amine

(2S)-1,1,1-trifluoro-3-iodo-N-propylpropan-2-amine (PubChem CID 159756276) has the molecular formula C6H11F3IN and a molecular weight of 281.06 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-3-iodo-N-propylpropan-2-amine.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-3-iodo-N-propylpropan-2-amine
PubChem CID159756276
Molecular FormulaC6H11F3IN
Molecular Weight281.06 g/mol
Exact Mass280.99
IUPAC Name(2S)-1,1,1-trifluoro-3-iodo-N-propylpropan-2-amine
SMILESCCCN[C@H](CI)C(F)(F)F
InChIInChI=1S/C6H11F3IN/c1-2-3-11-5(4-10)6(7,8)9/h5,11H,2-4H2,1H3/t5-/m1/s1
InChIKeyNEHOSMDFZIVWLT-RXMQYKEDSA-N
XLogP2.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.06
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-N-propylheptan-2-amine
CID 66205587
3-cyclopropyl-1,1,1-trifluoro-N-propylpropan-2-amine
CID 115692645
1,1,1-trifluoro-N-propylhex-4-yn-2-amine
CID 115819818
4,4,4-trifluoro-N-oxo-3-(propylamino)butanamide
CID 147579699
1,1,1-trifluoro-N-propylhept-6-yn-2-amine
CID 105033987
1,1,1-trifluoro-N-propyl-3-pyridin-3-ylpropan-2-amine
CID 66468598
1,1,1-trifluoro-3-(2-fluorophenyl)-N-propylpropan-2-amine
CID 66466100
1,1,1-trifluoro-3-(furan-3-yl)-N-propylpropan-2-amine
CID 105030039
3-(2,3-dichlorophenyl)-1,1,1-trifluoro-N-propylpropan-2-amine
CID 107312354
3-(4-chloro-3-fluorophenyl)-1,1,1-trifluoro-N-propylpropan-2-amine
CID 114013366
1,1,1-trifluoro-N-propyl-2-(trifluoromethyl)heptan-3-amine
CID 103311806
1,1,1-trifluoro-4-(1-methylimidazol-2-yl)-N-propylbutan-2-amine
CID 105049992

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-3-iodo-N-propylpropan-2-amine?
The IUPAC name of (2S)-1,1,1-trifluoro-3-iodo-N-propylpropan-2-amine (CID 159756276) is (2S)-1,1,1-trifluoro-3-iodo-N-propylpropan-2-amine.
What is the SMILES notation for (2S)-1,1,1-trifluoro-3-iodo-N-propylpropan-2-amine?
The canonical SMILES for (2S)-1,1,1-trifluoro-3-iodo-N-propylpropan-2-amine is CCCN[C@H](CI)C(F)(F)F.
What is the InChIKey of (2S)-1,1,1-trifluoro-3-iodo-N-propylpropan-2-amine?
The InChIKey is NEHOSMDFZIVWLT-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H11F3IN/c1-2-3-11-5(4-10)6(7,8)9/h5,11H,2-4H2,1H3/t5-/m1/s1.
What are the key properties of (2S)-1,1,1-trifluoro-3-iodo-N-propylpropan-2-amine?
(2S)-1,1,1-trifluoro-3-iodo-N-propylpropan-2-amine has a molecular weight of 281.06 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-3-iodo-N-propylpropan-2-amine is sourced from PubChem (CID 159756276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).