(1S)-6-(difluoromethoxy)-1-ethylcyclohexa-2,4-dien-1-amine

C9H13F2NO — CID 175077831

IUPAC(1S)-6-(difluoromethoxy)-1-ethylcyclohexa-2,4-dien-1-amine
SMILESCC[C@]1(N)C=CC=CC1OC(F)F
InChIInChI=1S/C9H13F2NO/c1-2-9(12)6-4-3-5-7(9)13-8(10)11/h3-8H,2,12H2,1H3/t7?,9-/m0/s1
InChIKeySBTFPSAQHRRAOY-NETXQHHPSA-N
MW189.21 g/mol
LogP1.83
Rot. Bonds3

About (1S)-6-(difluoromethoxy)-1-ethylcyclohexa-2,4-dien-1-amine

(1S)-6-(difluoromethoxy)-1-ethylcyclohexa-2,4-dien-1-amine (PubChem CID 175077831) has the molecular formula C9H13F2NO and a molecular weight of 189.21 g/mol. Its IUPAC name is (1S)-6-(difluoromethoxy)-1-ethylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name(1S)-6-(difluoromethoxy)-1-ethylcyclohexa-2,4-dien-1-amine
PubChem CID175077831
Molecular FormulaC9H13F2NO
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name(1S)-6-(difluoromethoxy)-1-ethylcyclohexa-2,4-dien-1-amine
SMILESCC[C@]1(N)C=CC=CC1OC(F)F
InChIInChI=1S/C9H13F2NO/c1-2-9(12)6-4-3-5-7(9)13-8(10)11/h3-8H,2,12H2,1H3/t7?,9-/m0/s1
InChIKeySBTFPSAQHRRAOY-NETXQHHPSA-N
XLogP1.83
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Fluoro-6-methoxy-3-methylcyclohexa-2,4-dien-1-amine
CID 139410833
6-(2,2,2-Trifluoroethoxy)-1-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
CID 150124657
6-Methoxy-1-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
CID 154356628
(1S)-6-(difluoromethoxy)-1-ethylcyclohexa-2,4-dien-1-amine;2,2,2-trifluoroacetic acid
CID 175077830
3-Bromo-1-ethyl-6-methoxycyclohexa-2,4-dien-1-amine
CID 69206358
6-Methoxy-1-methylcyclohexa-2,4-dien-1-amine
CID 69324295
1-Ethyl-6-methoxycyclohexa-2,4-dien-1-amine
CID 69324875
6-Methoxy-1,3-dimethylcyclohexa-2,4-dien-1-amine
CID 173435112
(1R)-1-ethyl-6-methoxycyclohexa-2,4-dien-1-amine
CID 175591666
(1S)-1-ethyl-6-methoxycyclohexa-2,4-dien-1-amine
CID 175591671

Frequently Asked Questions

What is the IUPAC name of (1S)-6-(difluoromethoxy)-1-ethylcyclohexa-2,4-dien-1-amine?
The IUPAC name of (1S)-6-(difluoromethoxy)-1-ethylcyclohexa-2,4-dien-1-amine (CID 175077831) is (1S)-6-(difluoromethoxy)-1-ethylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for (1S)-6-(difluoromethoxy)-1-ethylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for (1S)-6-(difluoromethoxy)-1-ethylcyclohexa-2,4-dien-1-amine is CC[C@]1(N)C=CC=CC1OC(F)F.
What is the InChIKey of (1S)-6-(difluoromethoxy)-1-ethylcyclohexa-2,4-dien-1-amine?
The InChIKey is SBTFPSAQHRRAOY-NETXQHHPSA-N. The full InChI is InChI=1S/C9H13F2NO/c1-2-9(12)6-4-3-5-7(9)13-8(10)11/h3-8H,2,12H2,1H3/t7?,9-/m0/s1.
What are the key properties of (1S)-6-(difluoromethoxy)-1-ethylcyclohexa-2,4-dien-1-amine?
(1S)-6-(difluoromethoxy)-1-ethylcyclohexa-2,4-dien-1-amine has a molecular weight of 189.21 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6-(difluoromethoxy)-1-ethylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 175077831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).