N-butyl-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]cyclopropanamine

C12H22F3N — CID 153306520

IUPACN-butyl-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]cyclopropanamine
SMILESCCCCN(C1CC1)[C@@H](C(C)C)C(F)(F)F
InChIInChI=1S/C12H22F3N/c1-4-5-8-16(10-6-7-10)11(9(2)3)12(13,14)15/h9-11H,4-8H2,1-3H3/t11-/m0/s1
InChIKeyRNYCNHHSDYTLSQ-NSHDSACASA-N
MW237.31 g/mol
LogP3.84
Rot. Bonds6

About N-butyl-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]cyclopropanamine

N-butyl-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]cyclopropanamine (PubChem CID 153306520) has the molecular formula C12H22F3N and a molecular weight of 237.31 g/mol. Its IUPAC name is N-butyl-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]cyclopropanamine.

Molecular Properties

Compound NameN-butyl-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]cyclopropanamine
PubChem CID153306520
Molecular FormulaC12H22F3N
Molecular Weight237.31 g/mol
Exact Mass237.17
IUPAC NameN-butyl-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]cyclopropanamine
SMILESCCCCN(C1CC1)[C@@H](C(C)C)C(F)(F)F
InChIInChI=1S/C12H22F3N/c1-4-5-8-16(10-6-7-10)11(9(2)3)12(13,14)15/h9-11H,4-8H2,1-3H3/t11-/m0/s1
InChIKeyRNYCNHHSDYTLSQ-NSHDSACASA-N
XLogP3.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]cyclopropanamine?
The IUPAC name of N-butyl-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]cyclopropanamine (CID 153306520) is N-butyl-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]cyclopropanamine.
What is the SMILES notation for N-butyl-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]cyclopropanamine?
The canonical SMILES for N-butyl-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]cyclopropanamine is CCCCN(C1CC1)[C@@H](C(C)C)C(F)(F)F.
What is the InChIKey of N-butyl-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]cyclopropanamine?
The InChIKey is RNYCNHHSDYTLSQ-NSHDSACASA-N. The full InChI is InChI=1S/C12H22F3N/c1-4-5-8-16(10-6-7-10)11(9(2)3)12(13,14)15/h9-11H,4-8H2,1-3H3/t11-/m0/s1.
What are the key properties of N-butyl-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]cyclopropanamine?
N-butyl-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]cyclopropanamine has a molecular weight of 237.31 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]cyclopropanamine is sourced from PubChem (CID 153306520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).